Vibrational Frequencies calculated at B1B95/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1584 |
1512 |
120.12 |
7.30 |
0.28 |
0.43 |
2 |
A' |
894 |
853 |
155.74 |
6.09 |
0.32 |
0.48 |
3 |
A' |
576 |
550 |
14.25 |
5.34 |
0.55 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 1526.9 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 1458.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.212 |
|
|
|
2 |
N |
0.415 |
|
|
|
3 |
O |
-0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.618 |
0.640 |
0.000 |
0.890 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.584 |
-0.133 |
0.000 |
y |
-0.133 |
-15.346 |
0.000 |
z |
0.000 |
0.000 |
-13.775 |
|
Traceless |
| x | y | z |
x |
-2.024 |
-0.133 |
0.000 |
y |
-0.133 |
-0.167 |
0.000 |
z |
0.000 |
0.000 |
2.191 |
|
Polar |
3z2-r2 | 4.381 |
x2-y2 | -1.238 |
xy | -0.133 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.433 |
0.494 |
0.000 |
y |
0.494 |
1.192 |
0.000 |
z |
0.000 |
0.000 |
0.592 |
<r2> (average value of r
2) Å
2
<r2> |
33.520 |
(<r2>)1/2 |
5.790 |